Theoretical investigation of BC3 monolayer for the electrode of Na-ion Batteries

Recently, the Boron Carbide (BC3) material has gained more attention as the electrode of Li/Na ion batteries due to its ability to store lithium or sodium metal without ion clustering and phase separation. In this work, using the Quantum ESPRESSO tool, density functional theory (DFT) calculations were carried out to perform the structural and electrical properties of the BC3 monolayer material. The lattice parameters were optimized to achieve the minimum energy structure for further calculation of band structure, the density of states and dielectric constants in the pristine and Na-adsorbed on the 2 * 2 * 1 BC3 monolayer. The obtained minimum energy value is -330.302 Ry for the pristine BC3 monolayer, where as for Na-adsorbed BC3 the obtained minimum energy is -417.485. Additionally, the pristine and Na-adsorbed BC3 reveal semiconducting nature (indirect band gap 0.43 eV) and metallic nature respectively. Our study demonstrates that the BC3 monolayer has prominent potential for its application as the electrode of Na-ion batteries.